ACCESSION: MSBNK-RIKEN-PR300196
RECORD_TITLE: Rhynchophylline; LC-ESI-QTOF; MS2
DATE: 2019.03.28
AUTHORS: Tetsuya Mori, Center for Sustainable Resource Science, RIKEN
LICENSE: CC BY-NC-SA
PUBLICATION: Tsugawa H., Nakabayashi R., Mori T., Yamada Y., Takahashi M., Rai A., Sugiyama R., Yamamoto H., Nakaya T., Yamazaki M., Kooke R., Bac-Molenaar JA., Oztolan-Erol N., Keurentjes JJB., Arita M., Saito K. (2019) "A cheminformatics approach to characterize metabolomes in stable-isotope-labeled organisms" Nature Methods 16(4):295-298. [doi:10.1038/s41592-019-0358-2]
COMMENT: registered in RIKEN PlaSMA

CH$NAME: Rhynchophylline
CH$COMPOUND_CLASS: Indolizidines
CH$FORMULA: C₂₂H₂₈N₂O₄
CH$EXACT_MASS: 384.476
CH$SMILES: CC[C@H]1CN2CC[C@@]3([C@@H]2C[C@@H]1\C(=C/OC)C(=O)OC)C(O)=NC1=CC=CC=C31
CH$IUPAC: InChI=1S/C22H28N2O4/c1-4-14-12-24-10-9-22(17-7-5-6-8-18(17)23-21(22)26)19(24)11-15(14)16(13-27-2)20(25)28-3/h5-8,13-15,19H,4,9-12H2,1-3H3,(H,23,26)/b16-13+/t14-,15-,19-,22+/m0/s1
CH$LINK: INCHIKEY DAXYUDFNWXHGBE-KAXDATADSA-N

AC$INSTRUMENT: LC, Waters Acquity UPLC System; MS, Waters Xevo G2 Q-Tof
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 6V
AC$MASS_SPECTROMETRY: DESOLVATION_GAS_FLOW 800/h
AC$MASS_SPECTROMETRY: DESOLVATION_TEMPERATURE 450 C
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: CAPILLARY_VOLTAGE +3.00 kV
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity bridged ethyl hybrid C18 (1.7 um, 2.1 mm * 100 mm, Waters)
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 C
AC$CHROMATOGRAPHY: FLOW_GRADIENT A/B = (99.5%/0.5% at 0 min, 99.5%/0.5% at 0.1 min, 20%/80% at 10 min, 0.5%/99.5% at 10.1 min, 0.5%/99.5% at 12.0 min, 99.5%/0.5% at 12.1 min, 99.5%/0.5% at 15.0 min)
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 ml/min at 0 min, 0.3 ml/min at 10 min, 0.4 ml/min at 10.1 min, 0.4 ml/min at 14.4 min, 0.3 ml/min at 14.5 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.901633
AC$CHROMATOGRAPHY: SOLVENT A water including 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile including 0.1% formic acid

MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_M/Z 385.2121838

PK$SPLASH: splash10-02al-0900000000-76486f7a450a51ecd0a2
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  56.05062 19.0 19
  70.04157 5.0 5
  70.06467 57.0 57
  75.04061 56.0 56
  75.04655 30.0 30
  77.03624 7.0 7
  77.04142 15.0 15
  79.0528 26.0 26
  81.0588 7.0 7
  82.02946 12.0 12
  82.06628 11.0 11
  90.04675 6.0 6
  91.05589 42.0 42
  93.05533 9.0 9
  93.06989 14.0 14
  94.07195 13.0 13
  95.07787 8.0 8
  104.04987 35.0 35
  105.0637 10.0 10
  105.06895 38.0 38
  105.0737 12.0 12
  106.06841 8.0 8
  108.07699 42.0 42
  108.08163 42.0 42
  109.08105 7.0 7
  109.08845 9.0 9
  110.09613 341.0 341
  111.07054 7.0 7
  111.10146 27.0 27
  112.08642 5.0 5
  113.06102 5.0 5
  115.02137 7.0 7
  115.03354 9.0 9
  115.05347 443.0 443
  116.0487 74.0 74
  116.05842 44.0 44
  117.05693 313.0 313
  117.07283 10.0 10
  118.04988 14.0 14
  118.06374 249.0 249
  119.06654 5.0 5
  119.07511 8.0 8
  122.09487 10.0 10
  123.08107 6.0 6
  124.11206 56.0 56
  124.39068 9.0 9
  127.04611 9.0 9
  129.05475 77.0 77
  130.05389 9.0 9
  130.0636 85.0 85
  131.07132 30.0 30
  131.07872 10.0 10
  132.0441 643.0 642
  132.06297 14.0 14
  132.08055 905.0 904
  133.03816 8.0 8
  133.04877 40.0 40
  133.08467 167.0 167
  138.06729 6.0 6
  139.07161 30.0 30
  139.07997 11.0 11
  140.0506 75.0 75
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  142.06474 961.0 960
  143.06911 114.0 114
  144.07896 201.0 201
  145.04788 10.0 10
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  146.05405 9.0 9
  154.06743 45.0 45
  155.06786 7.0 7
  158.05791 21.0 21
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  158.09401 16.0 16
  159.05879 6.0 6
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  159.09424 6.0 6
  160.07474 1000.0 999
  161.07838 134.0 134
  164.06459 6.0 6
  166.06412 6.0 6
  166.07198 10.0 10
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  167.07492 7.0 7
  168.07762 9.0 9
  171.09999 9.0 9
  172.07158 34.0 34
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  182.08116 5.0 5
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  185.11008 5.0 5
  186.09171 11.0 11
  187.07812 10.0 10
  187.0856 27.0 27
  195.09891 8.0 8
  197.07515 7.0 7
  198.42776 5.0 5
  206.08766 5.0 5
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  237.11313 14.0 14
  237.13254 5.0 5
  241.13446 6.0 6
  265.13828 36.0 36
  267.15781 6.0 6
  269.16916 12.0 12
  291.11609 7.0 7
//